MMsINC Database Search


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MMsINC code: MMs02007854

Type: Neutral
Formula: C₁₆H₂₀N₅+

SMILES:

[nH+]1c2ncnc(N(Cc3ccccc3)CCCC)c2[nH]c1

InChI:

InChI=1/C16H19N5/c1-2-3-9-21(10-13-7-5-4-6-8-13)16-14-15(18-11-17-14)19-12-20-16/h4-8,11-12H,2-3,9-10H2,1H3,(H,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6237 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -4.49832	SlogP: 2.8451	Reactive groups: 0

Topological Properties
Globularity: 0.181787	Sterimol/B1: 3.37366	Sterimol/B2: 4.63952	Sterimol/B3: 4.69011
Sterimol/B4: 6.50817	Sterimol/L: 13.7369

Surface and Volume Properties
Accessible surface: 530.435	Positive charged surface: 409.455	Negative charged surface: 120.981	Volume: 292.875
Hydrophobic surface: 360.879	Hydrophilic surface: 169.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02007855
IFLAB-ZINC04032443